Materials Data on Na3As by Materials Project

Abstract

Na3As crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Na–As bond lengths are 2.95 Å. In the second Na1+ site, Na1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Na–As bond lengths are 2.96 Å. In the third Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three equivalent As3- atoms. There are one shorter (3.00 Å) and two longer (3.20 Å) Na–As bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to four equivalent As3- atoms. There are a spread of Na–As bond distances ranging from 3.01–3.43 Å. As3- is bonded in a 8-coordinate geometry to ten Na1+ atoms.